1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one

C35H41NO6S2 — CID 71658018

About 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one

1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one (PubChem CID 71658018) has the molecular formula C35H41NO6S2 and a molecular weight of 635.85 g/mol. Its IUPAC name is 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one.

Molecular Properties

• Compound Name: 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one
• PubChem CID: 71658018
• Molecular Formula: C35H41NO6S2
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.24
• IUPAC Name: 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one
• SMILES: CCCCCC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CCS(C)(=O)=O)C(c2ccccc2)=C1C(=O)c1ccccc1
• InChI: InChI=1S/C35H41NO6S2/c1-4-5-8-17-30(37)24-29-25-36(44(41,42)31-20-18-26(2)19-21-31)32(22-23-43(3,39)40)33(27-13-9-6-10-14-27)34(29)35(38)28-15-11-7-12-16-28/h6-7,9-16,18-21,29,32H,4-5,8,17,22-25H2,1-3H3/t29-,32-/m0/s1
• InChIKey: VBIMAYVGAUPSMP-NYDCQLBNSA-N
• XLogP: 6.30
• TPSA: 105.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one?

The IUPAC name of 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one (CID 71658018) is 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one.

What is the SMILES notation for 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one?

The canonical SMILES for 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one is CCCCCC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CCS(C)(=O)=O)C(c2ccccc2)=C1C(=O)c1ccccc1.

What is the InChIKey of 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one?

The InChIKey is VBIMAYVGAUPSMP-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H41NO6S2/c1-4-5-8-17-30(37)24-29-25-36(44(41,42)31-20-18-26(2)19-21-31)32(22-23-43(3,39)40)33(27-13-9-6-10-14-27)34(29)35(38)28-15-11-7-12-16-28/h6-7,9-16,18-21,29,32H,4-5,8,17,22-25H2,1-3H3/t29-,32-/m0/s1.

What are the key properties of 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one?

1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one has a molecular weight of 635.85 g/mol, XLogP of 6.30, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-6-(2-methylsulfonylethyl)-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]heptan-2-one is sourced from PubChem (CID 71658018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).